Abstract
The title compounds were synthesized and characterized by single crystal X-ray diffraction. C 5H 5N·HReO 4 is monoclinic, belonging to the space group P2 1, with a=0.5577(1) nm, b=1.2446(1) nm, c=0.5574(1) nm, β=98.07(1)°, V=0.38307(1) nm 3, Z=4, R f=0.042 and R w=0.046. Pyridine makes up for the tunnel packing with perrhenate, along the 2 1 axis of b direction. There is no inter or intra-molecular N⋯H hydrogen bond contact, but the H⋯O hydrogen bonds possibly exist intra-molecularly (H2⋯O3, 0.2984 nm; H2⋯O4, H3⋯O3 0.2917 nm;). C 4H 9N·HReO 4 is monoclinic, belonging to the space group P2 1/ c, with a=0.5504(1) nm, b=0.8876(1) nm, c=1.6222(1) nm, β=96.14(1)°, V=0.78795(1) nm 3, Z=4, R f=0.076 and R w=0.078. Pyrrolidine and perrhenate constitute a layer structure. There is an intermolecular N⋯H hydrogen bond contact (O1⋯N1 (1− x, y−1/2, 3/2− z), 0.2796 nm; N1⋯O3 (1+ x, 1/2− y, 1/2+ z), 0.2794 nm) and the H⋯O hydrogen bonds possibly exist intra-molecularly also (H3B⋯O4, 0.2983 nm; H2B⋯O4, 0.2952 nm). The charge distributions of these two compounds were calculated by CNDO/2 method. The bonding energies of C 4H 9N·HReO 4 and C 5H 5N·HReO 4 are −7.033300 and −1.937900 a.u., respectively.
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